| Canonical Smiles | CC(C)C1=CC=C(C=C1)C2CC(=O)CC(=O)C2 |
|---|---|
| IUPAC Name | 5-(4-propan-2-ylphenyl)cyclohexane-1,3-dione |
| InChIKey | GZEOADDHUHXTCJ-UHFFFAOYSA-N |
| INCHI | 1S/C15H18O2/c1-10(2)11-3-5-12(6-4-11)13-7-14(16)9-15(17)8-13/h3-6,10,13H,7-9H2,1-2H3 |
| Molecular Weight | 230.3 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | Monocyclic monoterpenoids Phenylpropanes Cumenes Beta-diketones Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Cumene - 1,3-diketone - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
| External Descriptors | Not available |
| Molecular Weight | 230.300 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 230.131 Da |
| Monoisotopic Mass | 230.131 Da |
| Topological Polar Surface Area | 34.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 282.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
